7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione

Systemtic Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione CAS Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-1,3-dimethyl-8-piperazino-xanthine Formula: C22H30N6O4 MolecularWeight: 442.5114

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OCC(CN2C3=C(N=C2N4CCNCC4)N(C(=O)N(C3=O)C)C)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC[C@H](CN2C3=C(N=C2N4CCNCC4)N(C(=O)N(C3=O)C)C)O)C

InChI

InChI=1S/C22H30N6O4/c1-14-5-6-17(11-15(14)2)32-13-16(29)12-28-18-19(25(3)22(31)26(4)20(18)30)24-21(28)27-9-7-23-8-10-27/h5-6,11,16,23,29H,7-10,12-13H2,1-4H3/t16-/m0/s1